(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

C12H10F7NO2 — CID 46499458

IUPAC(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F7NO2/c1-10(11(14,15)16,12(17,18)19)20-9(21)22-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,20,21)
InChIKeyMOQPJDIEJOAXSW-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.94
Rot. Bonds3

About (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (PubChem CID 46499458) has the molecular formula C12H10F7NO2 and a molecular weight of 333.20 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
PubChem CID46499458
Molecular FormulaC12H10F7NO2
Molecular Weight333.20 g/mol
Exact Mass333.06
IUPAC Name(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F7NO2/c1-10(11(14,15)16,12(17,18)19)20-9(21)22-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,20,21)
InChIKeyMOQPJDIEJOAXSW-UHFFFAOYSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (CID 46499458) is (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is CC(NC(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is MOQPJDIEJOAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7NO2/c1-10(11(14,15)16,12(17,18)19)20-9(21)22-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,20,21).
What are the key properties of (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 333.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 46499458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).